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Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation
The discovery of novel ligand chemotypes allows to explore uncharted regions in chemical space, thereby potentially improving synthetic accessibility, potency, and the drug-likeness of molecules. Here, we demonstrate the scaffold-hopping ability of the new Weighted Holistic Atom Localization and Ent...
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| Publicado en: | Sci Rep |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Publishing Group UK
2018
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6220272/ https://ncbi.nlm.nih.gov/pubmed/30405170 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-018-34677-0 |
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